Ali Hassanali

Permanent Scientific Staff
Senior Research Scientist
Ali Hassanali
Condensed Matter and Statistical Physics
+39 040 2240 4175
ahassana@ictp.it
+39 040 2240 4175
ahassana@ictp.it
LB-247
https://sites.google.com/view/alihassanaliresearchgroup/
0000-0002-3208-1488

Ali Hassanali

I obtained my PhD in 2010 at The Ohio State University working on the development and application of computational models to study water near interfaces. After a 3 year Postdoc with Prof. Michele Parrinello, I moved to the CMSP group at the ICTP where I began my independent career.

My research is at the boundary between physics, chemistry and biology. I am interested in the physical chemistry of liquids with a special focus on aqueous systems. We use advanced computational techniques including both classical and first principles electronic structure approaches to investigate the structural, dynamical and electronic properties of organic matter immersed in water. We collaborate with leading experimental groups in the field.

Personal Information:

Name:                    Hassanali, Ali

Researcher IDs:     Google Scholar

Date of Birth:          December 29, 1979

Nationality:             Tanzanian

Website:                 http://users.ictp.it/~ahassana/index.html

 

Education:

2004 – 2010                 PhD in Biophysics at The Ohio-State University, Columbus Ohio, USA. PhD awarded in August 2010 on “Water at molecular interfaces: structure and dynamics near biomolecules and amorphous silica”

2002 – 2004                 M.S. in Mathematics at Purdue University, West-Lafayette, Indiana, USA.

2002 – 2004                 BSc. in Mathematics and Computer Science at Purdue University, West-Lafayette, Indiana, USA.

Current Position:

2019 – present             Tenured Research Scientist at The International Center for Theoretical Physics (ICTP), Trieste, Italy

Previous Positions:

2015 – 2018                 Tenure-track Junior Research Scientist at The International Center for Theoretical Physics (ICTP), Trieste, Italy

2013 – 2015                 Senior-Postdoctoral Fellow at The International Center for Theoretical Physics (ICTP), Trieste, Italy

2010 – 2013                 Postdoctoral Research Fellow at the ETH-Z and University of Lugano, Switzerland.

Fellowships and Awards:

2010 – 2013                 Postdoctoral Fellowship with Prof. Michele Parrinello at ETH Lugano.

2009 – 2010                 Presidential Fellowship from Graduate Program at Ohio State University

2009                              Outstanding Research Award in Biophysics Graduate Program

 

Publications

Preprint
2025
Acid Base Chemistry of Short Hydrogen Bonds: A Tale of Schr\'odinger's Cat in Glutamine-Derived Crystals
Muhammad Nawaz Qaisrani | Nandha Kumar | Christian Dreßler | Ralph Gebauer | Ali Hassanali
Journal article
2025
Crystallization of L‐Cysteine in Heavy Water Induces Intrinsic Fluorescence
Angewandte Chemie (2025)
Debarshi Banerjee | Sonika Chibh | Om Shanker Tiwari | Gonzalo Díaz Mirón | Marta Monti | Hadar R. Yakir | Shweta Pawar | Dror Fixler | Linda J. W. Shimon | Ehud Gazit | Ali Hassanali
Journal article
2025
Data-Driven Discovery of the Origins of UV Absorption in the Alpha-3C Protein
The Journal of Physical Chemistry B (2025)
Germaine Neza Hozana | Gonzalo Díaz Mirón | Ali Hassanali
Journal article
2025
Design of radionuclide separations based on MD simulations
Analytica Chimica Acta (2025)
I. Giménez | Giulia Sormani | Rodríguez. A | Hassanali. A | Héctor Bagán Navarro | Alex Tarancón
Preprint
2025
Opportunities and Challenges in Unsupervised Learning: The Case of Aqueous Electrolyte Solutions
Giulia Sormani | Alex Rodriguez | Ali Hassanali
Preprint
2025
Towards a robust approach to infer causality in molecular systems satisfying detailed balance
Vittorio Del Tatto | Debarshi Banerjee | Ali Hassanali | Alessandro Laio
Preprint
2025
Turning on the Light: Polymorphism-Induced Photoluminescence in Cysteine Crystals
Debarshi Banerjee | Sonika Chibh | Om Shanker Tiwari | Gonzalo Díaz Mirón | Marta Monti | Hadar R. Yakir | Shweta Pawar | Dror Fixler | Linda J. W. Shimon | Ehud Gazit | Ali Hassanali
Preprint
2025
Turning on the Light: Polymorphism-Induced Photoluminescence in Cysteine Crystals
Debarshi Banerjee | Sonika Chibh | Om Shanker Tiwari | Gonzalo Díaz Mirón | Marta Monti | Hadar R. Yakir | Shweta Pawar | Dror Fixler | Linda J. W. Shimon | Ehud Gazit | Ali Hassanali
Journal article
2024
Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors
Journal of Chemical Theory and Computation (2024)
Gonzalo Díaz Mirón | Carlos R. Lien-Medrano | Debarshi Banerjee | Marta Monti | Bálint Aradi | Michael A. Sentef | Thomas A. Niehaus | Ali Hassanali
Journal article
2024
Revisiting the Enhanced Chemical Reactivity in Water Microdroplets: The Case of a Diels–Alder Reaction
Journal of the American Chemical Society (2024)
Ke Gong | Abhijit Nandy | Zhexuan Song | Quan-Song Li | Ali Hassanali | Giuseppe Cassone | Shibdas Banerjee | Jing Xie
Journal article
2024
Dissecting the hydrogen bond network of water: charge transfer and nuclear quantum effects
Science (2024)
Damien Laage | Ali Hassanali | Sylvie Roke | Giuseppe Cassone | David M. Wilkins | Mischa Flór | Miguel de la Puente
Preprint
2024
Data-Driven Discovery of the Origins of UV Absorption in Alpha-3C Protein
Germaine Neza Hozana | Gonzalo Díaz Mirón | Ali Hassanali
Preprint
2024
Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
Gonzalo Díaz Mirón | Carlos R. Lien-Medrano | Debarshi Banerjee | Marta Monti | B. Aradi | Michael A. Sentef | Thomas A. Niehaus | Ali Hassanali
Preprint
2024
The Joint Solvation Interaction
Entropy (2024)
Ali Hassanali | Colin K. Egan
Journal article
2024
pH drives electron density fluctuations that enhance electric field-induced liquid flow
Nature Communications (2024)
S. Pullanchery | S. Kulik | T. Schönfeldová | C. K. Egan | G. Cassone | A. Hassanali | S. Roke
Preprint
2024
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations
Cesare Malosso | Natalia Manko | Maria Grazia Izzo | Stefano Baroni | Ali Hassanali
Journal article
2024
Aqueous solution chemistry in silico and the role of data-driven approaches
Chemical Physics Reviews (2024)
Debarshi Banerjee | Khatereh Azizi | Colin K. Egan | Edward Danquah Donkor | Cesare Malosso | Solana Di Pino | Gonzalo Díaz Mirón | Martina Stella | Giulia Sormani | Germaine Neza Hozana | Marta Monti | Uriel N. Morzan ...
Preprint
2024
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations
Cesare Malosso | Natalia Manko | Maria Grazia Izzo | Stefano Baroni | Ali Hassanali
Journal article
2024
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method
Journal of Chemical Theory and Computation (2024)
Gonzalo Diaz Miron | Carlos R. Lien-Medrano | Debarshi Banerjee | Uriel Nicolas Morzan | Michael A. Sentef | Ralph Gebauer | Ali Hassanali
Journal article
2024
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations
Proceedings of the National Academy of Sciences (2024)
Cesare Malosso | Natalia Manko | Maria Grazia Izzo | Stefano Baroni | Ali Hassanali
Preprint
2024
Exploring the Mechanisms Behind Non Aromatic Fluorescence with Density Functional Tight Binding Method
Gonzalo Díaz Mirón | Carlos R. Lien-Medrano | Debarshi Banerjee | Uriel N. Morzan | Michael A. Sentef | Ralph Gebauer | Ali Hassanali
Preprint
2024
Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
Debarshi Banerjee | Khatereh Azizi | Colin K. Egan | Edward Danquah Donkor | Cesare Malosso | Solana Di Pino | Gonzalo Diaz Miron | Martina Stella | Giulia Sormani | Germaine Neza Hozana | Marta Monti | Uriel N. Morzan ...
Preprint
2024
Beyond Local Structures In Critical Supercooled Water Through Unsupervised Learning
Edward Danquah Donkor | Adu Offei-Danso | Alex Rodriguez | Francesco Sciortino | Ali Hassanali
Journal article
2024
Beyond Local Structures in Critical Supercooled Water through Unsupervised Learning
The Journal of Physical Chemistry Letters (2024)
Edward Danquah Donkor | Adu Offei-Danso | Alex Rodriguez | Francesco Sciortino | Ali Hassanali
Preprint
2024
Exploring the Mechanisms Behind Non Aromatic Fluorescence with Density Functional Tight Binding Method
Gonzalo Díaz Mirón | Carlos R. Lien-Medrano | Debarshi Banerjee | Uriel N. Morzan | Michael A. Sentef | Ralph Gebauer | Ali Hassanali
Journal article
2023
Lessons Learned from Multiobjective Automatic Optimizations of Classical Three-Site Rigid Water Models Using Microscopic and Macroscopic Target Experimental Observables
Journal of Chemical & Engineering Data (2023)
Mattia Perrone | Riccardo Capelli | Charly Empereur-mot | Ali Hassanali | Giovanni M. Pavan
Journal article
2023
The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter
Nature Communications (2023)
Gonzalo Díaz Mirón | Jonathan A. Semelak | Luca Grisanti | Alex Rodriguez | irene conti | Martina Stella | JAYARAMAKRISHNAN VELUSAMY | Nicola Seriani | Nadja Došlić | Ivan Rivalta | MARCO GARAVELLI | Dario Estrin ...
Journal article
2023
Zirconium Coordination Chemistry and Its Role in Optimizing Hydroxymate Chelation: Insights from Molecular Dynamics
ACS Omega (2023)
Giulia Sormani | Aruna Korde | Alex Rodriguez | Melissa Denecke | Ali Hassanali
Journal article
2023
Free energy decompositions illuminate synergistic effects in interfacial binding thermodynamics of mixed surfactant systems
The Journal of Chemical Physics (2023)
Colin K. Egan | Ali Hassanali
Preprint
2023
ZundEig: The Structure of the Proton in Liquid Water From Unsupervised Learning
The Journal of Physical Chemistry B (2023)
Solana Di Pino | Edward Danquah Donkor | Verónica M. Sánchez | Alex Rodriguez | Giuseppe Cassone | Damian Scherlis | Ali Hassanali

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